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	hartrees
Energy at 0K	-345.224458
Energy at 298.15K
HF Energy	-344.860657
Nuclear repulsion energy	320.776645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3249	3249	8.62	194.37	0.11	0.20
2	A'	3243	3243	14.35	95.96	0.14	0.24
3	A'	3233	3233	14.06	82.26	0.75	0.86
4	A'	3221	3221	1.29	78.54	0.71	0.83
5	A'	3209	3209	5.35	47.90	0.43	0.60
6	A'	2947	2947	127.91	120.88	0.29	0.45
7	A'	1780	1780	192.59	75.04	0.33	0.50
8	A'	1668	1668	23.43	76.00	0.53	0.69
9	A'	1651	1651	12.64	11.72	0.54	0.70
10	A'	1545	1545	0.58	1.21	0.27	0.42
11	A'	1507	1507	12.14	1.60	0.23	0.38
12	A'	1444	1444	7.63	4.14	0.62	0.76
13	A'	1393	1393	4.80	0.89	0.72	0.84
14	A'	1352	1352	16.37	1.62	0.51	0.68
15	A'	1244	1244	56.57	23.71	0.27	0.43
16	A'	1204	1204	16.67	6.95	0.19	0.32
17	A'	1199	1199	3.86	9.21	0.66	0.80
18	A'	1114	1114	3.87	0.66	0.30	0.46
19	A'	1055	1055	1.19	9.65	0.11	0.20
20	A'	1021	1021	0.47	24.26	0.10	0.18
21	A'	846	846	30.98	10.08	0.16	0.28
22	A'	663	663	22.31	3.10	0.37	0.54
23	A'	631	631	0.54	5.20	0.75	0.86
24	A'	444	444	0.18	5.33	0.35	0.51
25	A'	222	222	7.83	0.63	0.55	0.71
26	A"	1028	1028	0.08	7.18	0.75	0.86
27	A"	981	981	0.02	0.14	0.75	0.86
28	A"	971	971	0.14	0.01	0.75	0.86
29	A"	930	930	1.30	1.37	0.75	0.86
30	A"	867	867	0.04	5.30	0.75	0.86
31	A"	753	753	56.95	1.54	0.75	0.86
32	A"	667	667	5.03	0.07	0.75	0.86
33	A"	459	459	3.89	0.38	0.75	0.86
34	A"	414	414	0.12	0.03	0.75	0.86
35	A"	237	237	6.69	1.34	0.75	0.86
36	A"	122	122	4.34	2.30	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.036	-0.370
C3	-0.734	-1.727
C4	0.601	-2.146
C5	1.636	-1.209
C6	1.334	0.152
C7	-0.314	2.020
O8	-1.443	2.483
H9	0.573	2.687
H10	-2.059	-0.015
H11	-1.531	-2.461
H12	0.834	-3.205
H13	2.668	-1.538
H14	2.130	0.891

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4020	2.4158	2.7867	2.4199	1.3995	1.4793	2.3923	2.1886	2.1422	3.3998	3.8705	3.4030	2.1531
C2	1.4020		1.3905	2.4162	2.8005	2.4273	2.4970	2.8816	3.4543	1.0832	2.1490	3.3963	3.8838	3.4076
C3	2.4158	1.3905		1.3995	2.4255	2.7944	3.7709	4.2693	4.6033	2.1655	1.0835	2.1544	3.4068	3.8798
C4	2.7867	2.4162	1.3995		1.3961	2.4127	4.2660	5.0605	4.8333	3.4094	2.1551	1.0838	2.1541	3.4000
C5	2.4199	2.8005	2.4255	1.3961		1.3940	3.7718	4.8068	4.0379	3.8833	3.4051	2.1513	1.0833	2.1568
C6	1.3995	2.4273	2.7944	2.4127	1.3940		2.4909	3.6254	2.6464	3.3979	3.8779	3.3944	2.1530	1.0854
C7	1.4793	2.4970	3.7709	4.2660	3.7718	2.4909		1.2203	1.1091	2.6814	4.6439	5.3498	4.6422	2.6918
O8	2.3923	2.8816	4.2693	5.0605	4.8068	3.6254	1.2203		2.0259	2.5727	4.9449	6.1266	5.7502	3.9112
H9	2.1886	3.4543	4.6033	4.8333	4.0379	2.6464	1.1091	2.0259		3.7721	5.5612	5.8976	4.7157	2.3769
H10	2.1422	1.0832	2.1655	3.4094	3.8833	3.3979	2.6814	2.5727	3.7721		2.5029	4.3068	4.9666	4.2860
H11	3.3998	2.1490	1.0835	2.1551	3.4051	3.8779	4.6439	4.9449	5.5612	2.5029		2.4787	4.2987	4.9632
H12	3.8705	3.3963	2.1544	1.0838	2.1513	3.3944	5.3498	6.1266	5.8976	4.3068	2.4787		2.4783	4.2958
H13	3.4030	3.8838	3.4068	2.1541	1.0833	2.1530	4.6422	5.7502	4.7157	4.9666	4.2987	2.4783		2.4877
H14	2.1531	3.4076	3.8798	3.4000	2.1568	1.0854	2.6918	3.9112	2.3769	4.2860	4.9632	4.2958	2.4877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.788	C1	C2	H10	118.518
C1	C6	C5	120.052	C1	C6	H14	119.567
C1	C7	O8	124.513	C1	C7	H9	114.702
C2	C1	C6	120.089	C2	C1	C7	120.112
C2	C3	C4	119.996	C2	C3	H11	120.093
C3	C2	H10	121.694	C3	C4	C5	120.371
C3	C4	H12	119.821	C4	C3	H11	119.912
C4	C5	C6	119.704	C4	C5	H13	120.108
C5	C4	H12	119.808	C5	C6	H14	120.381
C6	C1	C7	119.799	C6	C5	H13	120.188
O8	C7	H9	120.786

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.004
2	C	-0.100
3	C	-0.103
4	C	-0.091
5	C	-0.104
6	C	-0.121
7	C	0.268
8	O	-0.410
9	H	0.072
10	H	0.135
11	H	0.113
12	H	0.112
13	H	0.112
14	H	0.111

	x	y	z	Total
	2.210	-2.315	0.000	3.200
CHELPG
AIM
ESP

	x	y	z
x	12.460	-1.107	0.000
y	-1.107	14.678	-0.000
z	0.000	-0.000	3.888

<r²>	261.734
(<r²>)^1/2	16.178

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)